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Sc6CoIr2Au3

Alexandria ALEX

Alex-ID: agm034040775 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sc6CoIr2Au3
Alex-ID
agm034040775
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
216.89
ų
晶胞参数 a
7.3229
Å
晶胞参数 b
7.3229
Å
晶胞参数 c
6.7468
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.17
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6CoIr2Au3
Sc
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
2.00 · 16.7%
Au
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-0.8129
eV/atom
校正后总能量
-82.4214
eV
原始总能量
-82.4214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
5.2155
总磁矩
0.9121
μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Sc2CoIr Sc4CoIr3 ScAu

计算时间

2024-08-24 23:43:11.940755

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034040775).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm034040775
data_agm034040775
_cell_length_a     7.32290
_cell_length_b     7.32290
_cell_length_c     6.74683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16777
_cell_volume       216.88823
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.66513 0.33487 0.26686 1.00000
  Sc2 Sc 0.33487 0.66513 0.26686 1.00000
  Sc3 Sc 0.33487 0.66513 0.73314 1.00000
  Sc4 Sc 0.00000 0.00000 0.26799 1.00000
  Sc5 Sc 0.00000 0.00000 0.73201 1.00000
  Sc6 Sc 0.66513 0.33487 0.73314 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.16563 0.83437 0.50000 1.00000
  Ir2 Ir 0.83437 0.16563 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.16798 0.83202 0.00000 1.00000
  Au3 Au 0.83202 0.16798 0.00000 1.00000
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